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| SMILES: | O=C(NC(CCCC[NH3+])C(=O)[O-])C(NC(=O)C([NH3+])C)Cc1ccccc1 |
| InChI: | InChI=1/C18H28N4O4/c1-12(20)16(23)22-15(11-13-7-3-2-4-8-13)17(24)21-14(18(25)26)9-5-6-10-19/h2-4,7-8,12,14-15H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)(H,25,26)/p+1/t12-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=24.65 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.454 g/mol | logS: -2.2878 | SlogP: -3.00883 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137992 | Sterimol/B1: 2.6355 | Sterimol/B2: 3.13792 | Sterimol/B3: 6.33122 | |||
| Sterimol/B4: 8.02448 | Sterimol/L: 16.3819 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.35 | Positive charged surface: 459.037 | Negative charged surface: 182.313 | Volume: 359.875 | |||
| Hydrophobic surface: 386.699 | Hydrophilic surface: 254.651 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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